Visuelle Analyse großer Partikeldaten

Partikelsimulationen sind eine bewährte und weit verbreitete numerische Methode in der Forschung und Technik. Beispielsweise werden Partikelsimulationen zur Erforschung der Kraftstoffzerstäubung in Flugzeugturbinen eingesetzt. Auch die Entstehung des Universums wird durch die Simulation von dunkler Materiepartikeln untersucht. Die hierbei produzierten Datenmengen sind immens. So enthalten aktuelle Simulationen Billionen von Partikeln, die sich über die Zeit bewegen und miteinander interagieren. Die Visualisierung bietet ein großes Potenzial zur Exploration, Validation und Analyse wissenschaftlicher Datensätze sowie der zugrundeliegenden Modelle. Allerdings liegt der Fokus meist auf strukturierten Daten mit einer regulären Topologie. Im Gegensatz hierzu bewegen sich Partikel frei durch Raum und Zeit. Diese Betrachtungsweise ist aus der Physik als das lagrange Bezugssystem bekannt. Zwar können Partikel aus dem lagrangen in ein reguläres eulersches Bezugssystem, wie beispielsweise in ein uniformes Gitter, konvertiert werden. Dies ist bei einer großen Menge an Partikeln jedoch mit einem erheblichen Aufwand verbunden. Darüber hinaus führt diese Konversion meist zu einem Verlust der Präzision bei gleichzeitig erhöhtem Speicherverbrauch. Im Rahmen dieser Dissertation werde ich neue Visualisierungstechniken erforschen, welche speziell auf der lagrangen Sichtweise basieren. Diese ermöglichen eine effiziente und effektive visuelle Analyse großer Partikeldaten

Preferential concentration of inertial sub-kolmogorov particles. The roles of mass loading of particles, Stokes and Reynolds numbers

Turbulent flows laden with inertial particles present multiple open questions and are a subject of great interest in current research. Due to their higher density compared to the carrier fluid, inertial particles tend to form high concentration regions, i.e. clusters, and low concentration regions, i.e. voids, due to the interaction with the turbulence. In this work, we present an experimental investigation of the clustering phenomenon of heavy sub-Kolmogorov particles in homogeneous isotropic turbulent flows. Three control parameters have been varied over significant ranges: $Re_{\lambda} \in [170 - 450]$, $St\in [0.1 - 5]$ and volume fraction $\phi_v\in [2\times 10^{-6} - 2\times 10^{-5}]$. The scaling of clustering characteristics, such as the distribution of Vorono\"i areas and the dimensions of cluster and void regions, with the three parameters are discussed. In particular, for the polydispersed size distributions considered here, clustering is found to be enhanced strongly (quasi-linearly) by $Re_{\lambda}$ and noticeably (with a square-root dependency) with $\phi_v$, while the cluster and void sizes, scaled with the Kolmogorov lengthscale $\eta$, are driven primarily by $Re_{\lambda}$. Cluster length $\sqrt{\langle A_c \rangle}$ scales up to $\approx 100 {\eta}$, measured at the highest $Re_{\lambda}$, while void length $\sqrt{\langle A_v \rangle}$ scaled also with $\eta$ is typically two times larger ($\approx 200 {\eta}$). The lack of sensitivity of the above characteristics to the Stokes number lends support to the "sweep-stick" particle accumulation scenario. The non-negligible influence of the volume fraction, however, is not considered by that model and can be connected with collective effects

Flow networks: A characterization of geophysical fluid transport

We represent transport between different regions of a fluid domain by flow networks, constructed from the discrete representation of the Perron-Frobenius or transfer operator associated to the fluid advection dynamics. The procedure is useful to analyze fluid dynamics in geophysical contexts, as illustrated by the construction of a flow network associated to the surface circulation in the Mediterranean sea. We use network-theory tools to analyze the flow network and gain insights into transport processes. In particular we quantitatively relate dispersion and mixing characteristics, classically quantified by Lyapunov exponents, to the degree of the network nodes. A family of network entropies is defined from the network adjacency matrix, and related to the statistics of stretching in the fluid, in particular to the Lyapunov exponent field. Finally we use a network community detection algorithm, Infomap, to partition the Mediterranean network into coherent regions, i.e. areas internally well mixed, but with little fluid interchange between them.Comment: 16 pages, 15 figures. v2: published versio

Computational Approaches to Simulation and Analysis of Large Conformational Transitions in Proteins

abstract: In a typical living cell, millions to billions of proteins—nanomachines that fluctuate and cycle among many conformational states—convert available free energy into mechanochemical work. A fundamental goal of biophysics is to ascertain how 3D protein structures encode specific functions, such as catalyzing chemical reactions or transporting nutrients into a cell. Protein dynamics span femtosecond timescales (i.e., covalent bond oscillations) to large conformational transition timescales in, and beyond, the millisecond regime (e.g., glucose transport across a phospholipid bilayer). Actual transition events are fast but rare, occurring orders of magnitude faster than typical metastable equilibrium waiting times. Equilibrium molecular dynamics (EqMD) can capture atomistic detail and solute-solvent interactions, but even microseconds of sampling attainable nowadays still falls orders of magnitude short of transition timescales, especially for large systems, rendering observations of such "rare events" difficult or effectively impossible. Advanced path-sampling methods exploit reduced physical models or biasing to produce plausible transitions while balancing accuracy and efficiency, but quantifying their accuracy relative to other numerical and experimental data has been challenging. Indeed, new horizons in elucidating protein function necessitate that present methodologies be revised to more seamlessly and quantitatively integrate a spectrum of methods, both numerical and experimental. In this dissertation, experimental and computational methods are put into perspective using the enzyme adenylate kinase (AdK) as an illustrative example. We introduce Path Similarity Analysis (PSA)—an integrative computational framework developed to quantify transition path similarity. PSA not only reliably distinguished AdK transitions by the originating method, but also traced pathway differences between two methods back to charge-charge interactions (neglected by the stereochemical model, but not the all-atom force field) in several conserved salt bridges. Cryo-electron microscopy maps of the transporter Bor1p are directly incorporated into EqMD simulations using MD flexible fitting to produce viable structural models and infer a plausible transport mechanism. Conforming to the theme of integration, a short compendium of an exploratory project—developing a hybrid atomistic-continuum method—is presented, including initial results and a novel fluctuating hydrodynamics model and corresponding numerical code.Dissertation/ThesisDoctoral Dissertation Physics 201